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Compound Detail

CHEMBL5405058

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C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)c5c(C)n(C)n(-c6ccccc6)c5=O)cc4F)ccnc3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405058
Phase Preclinical
Structure Type MOL
InChI Key SYOUTFMIGUZIKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
6.12
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H34FN5O5
MW 635.70
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 6.35 6.35 450.4 1
Huh-7
CHEMBL614039
 IC50 5.77 5.77 1714.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 450.4 nM 6.35 Antiproliferative activity against human Hep3B cells incubated for 72 hrs by Cel... 37335602
Huh-7 IC50 = 1714.0 nM 5.77 Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel... 37335602

Literature References

PubMed DOI Target Context # Activities
37335602 10.1021/acs.jmedchem.3c00455 Huh-7 1
37335602 10.1021/acs.jmedchem.3c00455 Hep 3B2 1

Data from ChEMBL 36 via Core Engine